N,N-dimethyl-3-[4-[10,15,20-tris[4-[3-(dimethylamino)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-amine

C64H74N8O4 — CID 136877066

IUPACN,N-dimethyl-3-[4-[10,15,20-tris[4-[3-(dimethylamino)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-amine
SMILESCN(C)CCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCN(C)C)cc4)c4ccc([nH]4)c(-c4ccc(OCCCN(C)C)cc4)c4nc(c(-c5ccc(OCCCN(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C64H74N8O4/c1-69(2)37-9-41-73-49-21-13-45(14-22-49)61-53-29-31-55(65-53)62(46-15-23-50(24-16-46)74-42-10-38-70(3)4)57-33-35-59(67-57)64(48-19-27-52(28-20-48)76-44-12-40-72(7)8)60-36-34-58(68-60)63(56-32-30-54(61)66-56)47-17-25-51(26-18-47)75-43-11-39-71(5)6/h13-36,65,68H,9-12,37-44H2,1-8H3/b61-53-,61-54-,62-55-,62-57-,63-56-,63-58-,64-59-,64-60-
InChIKeyNDRTZLMKRQFZQT-WJVFOVLXSA-N
MW1019.35 g/mol
LogP12.65
Rot. Bonds24

About N,N-dimethyl-3-[4-[10,15,20-tris[4-[3-(dimethylamino)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-amine

N,N-dimethyl-3-[4-[10,15,20-tris[4-[3-(dimethylamino)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-amine (PubChem CID 136877066) has the molecular formula C64H74N8O4 and a molecular weight of 1019.35 g/mol. Its IUPAC name is N,N-dimethyl-3-[4-[10,15,20-tris[4-[3-(dimethylamino)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[4-[10,15,20-tris[4-[3-(dimethylamino)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-amine
PubChem CID136877066
Molecular FormulaC64H74N8O4
Molecular Weight1019.35 g/mol
Exact Mass1018.58
IUPAC NameN,N-dimethyl-3-[4-[10,15,20-tris[4-[3-(dimethylamino)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-amine
SMILESCN(C)CCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCN(C)C)cc4)c4ccc([nH]4)c(-c4ccc(OCCCN(C)C)cc4)c4nc(c(-c5ccc(OCCCN(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C64H74N8O4/c1-69(2)37-9-41-73-49-21-13-45(14-22-49)61-53-29-31-55(65-53)62(46-15-23-50(24-16-46)74-42-10-38-70(3)4)57-33-35-59(67-57)64(48-19-27-52(28-20-48)76-44-12-40-72(7)8)60-36-34-58(68-60)63(56-32-30-54(61)66-56)47-17-25-51(26-18-47)75-43-11-39-71(5)6/h13-36,65,68H,9-12,37-44H2,1-8H3/b61-53-,61-54-,62-55-,62-57-,63-56-,63-58-,64-59-,64-60-
InChIKeyNDRTZLMKRQFZQT-WJVFOVLXSA-N
XLogP12.65
TPSA107.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.35
LogP ≤ 512.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[4-[10,15,20-tris[4-[3-(dimethylamino)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-amine?
The IUPAC name of N,N-dimethyl-3-[4-[10,15,20-tris[4-[3-(dimethylamino)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-amine (CID 136877066) is N,N-dimethyl-3-[4-[10,15,20-tris[4-[3-(dimethylamino)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[4-[10,15,20-tris[4-[3-(dimethylamino)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[4-[10,15,20-tris[4-[3-(dimethylamino)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-amine is CN(C)CCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCN(C)C)cc4)c4ccc([nH]4)c(-c4ccc(OCCCN(C)C)cc4)c4nc(c(-c5ccc(OCCCN(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of N,N-dimethyl-3-[4-[10,15,20-tris[4-[3-(dimethylamino)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-amine?
The InChIKey is NDRTZLMKRQFZQT-WJVFOVLXSA-N. The full InChI is InChI=1S/C64H74N8O4/c1-69(2)37-9-41-73-49-21-13-45(14-22-49)61-53-29-31-55(65-53)62(46-15-23-50(24-16-46)74-42-10-38-70(3)4)57-33-35-59(67-57)64(48-19-27-52(28-20-48)76-44-12-40-72(7)8)60-36-34-58(68-60)63(56-32-30-54(61)66-56)47-17-25-51(26-18-47)75-43-11-39-71(5)6/h13-36,65,68H,9-12,37-44H2,1-8H3/b61-53-,61-54-,62-55-,62-57-,63-56-,63-58-,64-59-,64-60-.
What are the key properties of N,N-dimethyl-3-[4-[10,15,20-tris[4-[3-(dimethylamino)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-amine?
N,N-dimethyl-3-[4-[10,15,20-tris[4-[3-(dimethylamino)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-amine has a molecular weight of 1019.35 g/mol, XLogP of 12.65, 24 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[4-[10,15,20-tris[4-[3-(dimethylamino)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-amine is sourced from PubChem (CID 136877066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).